ACCESSION: MSBNK-RIKEN-PR100503
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: 4-MU
CH$NAME: 4-Methylumbelliferone
CH$NAME: beta-Methylumbelliferone
CH$NAME: Hymecromone
CH$NAME: Cholestil
CH$COMPOUND_CLASS: Coumarins
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.04734
CH$SMILES: Oc(c2)cc(O1)c(c2)C(C)=CC(=O)1
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: CHEMSPIDER 4444190
CH$LINK: KAPPAVIEW KPC00200
CH$LINK: KEGG C03081
CH$LINK: PUBCHEM CID:5280567
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8025670

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 175.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-5900000000-67144e5ea0eccd502633
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0044 85.77 197
  77.0404 155.9 359
  89.0401 219.5 505
  91.0192 50.03 115
  93.0346 75.7 174
  105.0348 147.6 339
  119.0500 434.4 999
  131.0497 63.79 147
  133.0287 207.1 476
  147.0445 102.7 236
  175.0395 73.4 169
//